Details of the Drug

General Information of Drug (ID: DMBJ15R)

Drug Name
Pexacerfont
Synonyms
PEXACERFONT; 459856-18-9; UNII-LF1VBG4ZUK; CRF1 ANTAGONIST; LF1VBG4ZUK; BMS-562086; Pexacerfont [USAN:INN]; BMS 562086; Pexacerfont (USAN/INN); CHEMBL482950; SCHEMBL5235999; BDBM29490; DTXSID60196675; CS-6630; DB12572; HY-12127; D10022; Pyrazolo[1,5-a]-1,3,5-triazine, 13-15; BMS562086;BMS 562086;BMS-562086; Pyrazolo(1,5-a)-1,3,5-triazin-4-amine, 8-(6-methoxy-2-methyl-3-pyridinyl)-2,7-dimethyl-N-((1R)-1-methylpropyl)-
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Phase 2/3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.4
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H24N6O
IUPAC Name
N-[(2R)-butan-2-yl]-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
Canonical SMILES
CC[C@@H](C)NC1=NC(=NC2=C(C(=NN21)C)C3=C(N=C(C=C3)OC)C)C
InChI
InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1
InChIKey
LBWQSAZEYIZZCE-SNVBAGLBSA-N
Cross-matching ID
PubChem CID
9884366
ChEBI ID
CHEMBL482950
CAS Number
459856-18-9
UNII
LF1VBG4ZUK
DrugBank ID
DB12572
TTD ID
D0ZM5O
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Corticotropin-releasing factor receptor 1 (CRHR1) TT7EFHR CRFR1_HUMAN Antagonist [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Anxiety disorder
ICD Disease Classification 6B00-6B0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Corticotropin-releasing factor receptor 1 (CRHR1) DTT CRHR1 7.70E-01 -0.02 -0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00481325) Study of Pexacerfont (BMS-562086) in the Treatment of Outpatients With Generalized Anxiety Disorder. U.S. National Institutes of Health.
2 Novel drugs and therapeutic targets for severe mood disorders. Neuropsychopharmacology. 2008 Aug;33(9):2080-92.